6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Indanes

Organic compounds

Benzenoids

Indanes

Calculated Property

kind Value Source
logP 2.34 ALOGPS
logS -4.6 ALOGPS
Water Solubility 1.06e-02 g/l ALOGPS
logP 1.19 ChemAxon
IUPAC Name (2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid ChemAxon
Traditional IUPAC Name (2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid ChemAxon
Molecular Weight 396.4794 ChemAxon
Monoisotopic Weight 396.204907394 ChemAxon
SMILES [H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=C(C=C2)C1=CC(OC)=CC=C1 ChemAxon
Molecular Formula C23H28N2O4 ChemAxon
InChI InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1 ChemAxon
InChIKey InChIKey=NMOUMGFCBOWPAB-RZUBCFFCSA-N ChemAxon
Polar Surface Area (PSA) 116.63 ChemAxon
Refractivity 122.01 ChemAxon
Polarizability 44.84 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 4.5 ChemAxon
pKa (strongest basic) 12.87 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Prothrombin : in Human